A generalized hybrid scheme for multireference methods. The Journal of Chemical Physics, (155)20:204106, 2021. [PUMA: myown from:akoehn]
Adsorption Geometries and Electronic Properties of a Dipolar Phosphonate-Based Monolayer on the NiO Surface. J. Phys. Chem. C, (126)12:5793–5804, 2022. [PUMA: chemie from:akoehn koehn köhn myown theoretische]
MolecuSense: Using Force-Feedback Gloves for Creating and Interacting with Ball-and-Stick Molecules in VR. Proceedings of the 15th International Symposium on Visual Information Communication and Interaction, 1–5, Association for Computing Machinery, New York, NY, USA, 2022. [PUMA: chemie koehn myown from:akoehn köhn theoretische EXC2075 stuttgart] URL
Capabilities and limits of the unitary coupled-cluster approach with generalized two-body cluster operators. J. Chem. Phys., (157)12:124110, 2022. [PUMA: chemie koehn myown from:akoehn köhn theoretische EXC2075] URL
High-accuracy Rb2+ interaction potentials based on coupled-cluster calculations. Phys. Rev. A, (106)3:032804, 2022. [PUMA: chemie koehn myown from:akoehn köhn theoretische] URL
Chasing Polycyclic Natural Products: 5/6/5- or 5/6/6-Carbotricyclic Scaffold Construction via Stereodivergent Diels-Alder Reaction of Chiral Hydrindanes and Their Boron Complexes. Eur. J. Org. Chem., (2022)26:e202101416, 2022. [PUMA: chemie koehn myown from:akoehn köhn theoretische stuttgart] URL
A generalized hybrid scheme for multireference methods. J. Chem. Phys., (155)20:204106, American Institute of Physics, 2021. [PUMA: MRCC chemie myown koehn from:akoehn köhn theoretische stuttgart] URL
Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb₂⁺. J. Chem. Phys., (155):124101, 2021. [PUMA: chemie koehn myown from:akoehn köhn theoretische stuttgart] URL
On the Accuracy of Mean-Field Spin–Orbit Operators for 3d Transition-Metal Systems. J. Chem. Theory Comput., (17):5530–5537, 2021. [PUMA: chemie koehn myown from:akoehn köhn theoretische stuttgart] URL
Towards photoassociation processes of ultracold rubidium trimers. Phys. Rev. A, (103):022820, 2021. [PUMA: chemie koehn myown from:akoehn köhn theoretische stuttgart] URL
Improved and simplified orthogonalisation scheme and connected triples correction within the internally contracted multireference coupled-cluster method. Mol. Phys., (118):e1743889, 2020. [PUMA: chemie koehn myown from:akoehn köhn theoretische stuttgart] URL
Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb₂⁺. The Journal of Chemical Physics, (155):124101, 2021. [PUMA: chemie koehn myown from:akoehn köhn theoretische stuttgart] URL
On the Accuracy of Mean-Field Spin–Orbit Operators for 3d Transition-Metal Systems. Journal of Chemical Theory and Computation, (17):5530–5537, 2021. [PUMA: chemie koehn myown from:akoehn köhn theoretische stuttgart] URL
Towards photoassociation processes of ultracold rubidium trimers. Physical Review A, (103):022820, 2021. [PUMA: chemie koehn myown from:akoehn köhn theoretische stuttgart] URL
Improved and simplified orthogonalisation scheme and connected triples correction within the internally contracted multireference coupled-cluster method. Molecular Physics, (118):e1743889, 2020. [PUMA: koehn myown from:akoehn] URL
The Quasi-Binary Acetonitriletriide Sr₃C₂N₂. Angew. Chem. Int. Ed., (59)1:339-342, 2020. [PUMA: chemie from:akoehn koehn köhn myown theoretische] URL
Flavylium Salts: A Blooming Core for Bioinspired Ionic Liquid Crystals. Chem. Eur. J., (25)56:12966-12980, 2019. [PUMA: chemie koehn myown from:akoehn köhn theoretische] URL
Ni(NHC) Catalyzed Rearrangement of 1-Acyl-2-vinylcyclopropanes: Tackling a Mechanistic Puzzle by Combined Experimental and Computational Studies. Eur. J. Org. Chem., (2019)36:6285--6295, John Wiley & Sons, Ltd, September 2019. [PUMA: chemie koehn myown from:akoehn köhn theoretische] URL
The second-order approximate internally contracted multireference coupled-cluster singles and doubles method icMRCC2. J. Chem. Phys., (151):041106, AIP Publishing, LLC, 2019. [PUMA: Chemie Theoretische from:akoehn koehn köhn myown] URL
A model Hamiltonian tuned toward high level ab initiocalculations to describe the character of excitonic states in perylenebisimide aggregates. J. Comput. Chem., (39)24:1979-1989, John Wiley & Sons, Ltd, October 2018. [PUMA: chemie from:akoehn koehn köhn myown theoretische] URL